N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

C29H33N3O5 — CID 17009823

IUPACN-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)c2nc3ccccc3n2CCOc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C29H33N3O5/c1-18-11-12-19(2)24(15-18)37-14-13-32-23-10-8-7-9-22(23)31-28(32)20(3)30-29(33)21-16-25(34-4)27(36-6)26(17-21)35-5/h7-12,15-17,20H,13-14H2,1-6H3,(H,30,33)
InChIKeyQFOJPOKRSISUIZ-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.25
Rot. Bonds10

About N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 17009823) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID17009823
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC NameN-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)c2nc3ccccc3n2CCOc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C29H33N3O5/c1-18-11-12-19(2)24(15-18)37-14-13-32-23-10-8-7-9-22(23)31-28(32)20(3)30-29(33)21-16-25(34-4)27(36-6)26(17-21)35-5/h7-12,15-17,20H,13-14H2,1-6H3,(H,30,33)
InChIKeyQFOJPOKRSISUIZ-UHFFFAOYSA-N
XLogP5.25
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 17009822
3,4,5-trimethoxy-N-[1-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009820
3,4,5-trimethoxy-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009880
3,4,5-trimethoxy-N-[1-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009819
N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009723
3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009864
N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966712
4-methyl-N-[1-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967216
2-(2,5-dimethylphenoxy)-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16972157
N-[1-(1-dodecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 17009789
N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 17009790
2-(2,5-dimethylphenoxy)-N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16972103

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (CID 17009823) is N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(C)c2nc3ccccc3n2CCOc2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is QFOJPOKRSISUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-18-11-12-19(2)24(15-18)37-14-13-32-23-10-8-7-9-22(23)31-28(32)20(3)30-29(33)21-16-25(34-4)27(36-6)26(17-21)35-5/h7-12,15-17,20H,13-14H2,1-6H3,(H,30,33).
What are the key properties of N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 503.60 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17009823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).